tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate

C18H27FN2O3 — CID 88919566

IUPACtert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(OCCF)c2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)15-6-5-14(13-16(15)23-12-7-19)21-10-8-20(4)9-11-21/h5-6,13H,7-12H2,1-4H3
InChIKeyNQMFPYVTERZDFF-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate

tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 88919566) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID88919566
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(OCCF)c2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)15-6-5-14(13-16(15)23-12-7-19)21-10-8-20(4)9-11-21/h5-6,13H,7-12H2,1-4H3
InChIKeyNQMFPYVTERZDFF-UHFFFAOYSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
CID 123226146
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 139271240
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate (CID 88919566) is tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(OCCF)c2)CC1.
What is the InChIKey of tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is NQMFPYVTERZDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(22)15-6-5-14(13-16(15)23-12-7-19)21-10-8-20(4)9-11-21/h5-6,13H,7-12H2,1-4H3.
What are the key properties of tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate?
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 338.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 88919566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).